MMsINC Database Search


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MMsINC code: MMs01207463

Type: Neutral
Formula: C₂₅H₃₀N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(N2CCN(CC2)C(=O)CC(C)(C)C)c2c(n1)cccc2

InChI:

InChI=1/C25H30N4O2/c1-25(2,3)17-22(30)28-13-15-29(16-14-28)24-20-7-5-6-8-21(20)26-23(27-24)18-9-11-19(31-4)12-10-18/h5-12H,13-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.66 kcal/mol

Physical Properties
Molecular Weight: 418.541 g/mol	logS: -7.07934	SlogP: 4.3902	Reactive groups: 0

Topological Properties
Globularity: 0.0545621	Sterimol/B1: 3.44151	Sterimol/B2: 4.15224	Sterimol/B3: 5.84169
Sterimol/B4: 10.0872	Sterimol/L: 17.3158

Surface and Volume Properties
Accessible surface: 726.038	Positive charged surface: 507.545	Negative charged surface: 210.18	Volume: 419
Hydrophobic surface: 614.391	Hydrophilic surface: 111.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.